Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

The Kohn-Sham system of non-interacting electrons

Let us consider an electron subject to some external potential v(r), for example coming from the Coulombic interaction with the nuclei (with charges Z in a.u. and positions r ) [Pg.584]

In this system we have N electrons, which also interact by Coulombic forces between themselves. All these interactions produce the ground-state electronic density distribution po (ideal, i.e. that we obtain from the exact, 100% correlated wave funetion). Now let us consider [Pg.584]

Let us assume for a while that we have found such a wonder potential wo(f). We will worry later about how to find it in reality. Now we assume the problem has been solved. Can we find p Of course, we can. Since the Kohn-Sham electrons do not interact between themselves, we have only to solve the one-electron equation (with the wonder Uf)) [Pg.584]

Kohn-Sham determinant represents an eigenfunction of the fictitious system. Scientists compared the Kohn-Sham otbitals with the canonical Hartree-Fock orbitals with great interest. It turns out that the diffetenees are small. [Pg.584]


See other pages where The Kohn-Sham system of non-interacting electrons is mentioned: [Pg.567]    [Pg.584]   


SEARCH



Electronic interactions

Interacting system

Interaction of electrons

Interaction system

Kohn

Kohn-Sham

Kohn-Sham Non-interacting System

Kohn-Sham system

Non-interacting

Non-interacting electrons

Non-interacting system

Shams

© 2024 chempedia.info